6-Chloro-7-[(2-chloroethyl)amino]-5,8-quinolinedione | C11H9Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R7FE
FormulaC11H9Cl2N2O2
IUPAC InChI Key
QBGBYWJRGPOBRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H9Cl2N2O2/c12-3-5-15-9-7(13)10(16)6-2-1-4-14-8(6)11(9)17/h2,4,15H,1,3,5H2
IUPAC Name
Common Name6-Chloro-7-[(2-chloroethyl)amino]-5,8-quinolinedione
Canonical SMILES (Daylight)
ClCCNC1=C(Cl)C(=O)C2=CCC=[N]=C2C1=O
Number of atoms26
Net Charge1
Forcefieldmultiple
Molecule ID89627
ChemSpider ID24672484
ChEMBL ID 1096510
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Data

Current Processing StateCompleted
Total Processing Time5:10:07 (hh:mm:ss)

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